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2026 The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 13 2025 Ab initio quantum many-body description of superconducting trends in the cuprates Timothy C Berkelbach · Nature Communications · Scholar only 44 2025 Simulating anharmonic vibrational polaritons beyond the long wavelength approximation Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 8 2025 Strong anharmonicity dictates ultralow thermal conductivities of type-I clathrates Timothy C Berkelbach · Physical Review B · Scholar only 9 2024 Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory Timothy C Berkelbach · Faraday Discussions · Scholar only 42 2024 Ligand field design enables quantum manipulation of spins in Ni2+ complexes Timothy C Berkelbach · Chemical Science · Scholar only 21 2024 Nonperturbative simulation of anharmonic rattler dynamics in type-I clathrates with vibrational dynamical mean-field theory Timothy C Berkelbach · Physical Review B · Scholar only 9 2024 Optical properties of defects in solids via quantum embedding with good active space orbitals Timothy C Berkelbach · The Journal of Physical Chemistry C · Scholar only 20 2024 Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 29 2024 Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 14 2024 Periodic local coupled-cluster theory for insulators and metals Timothy C Berkelbach · Journal of Chemical Theory and Computation · Scholar only 46 2024 Plasmon-exciton strong coupling in single-molecule junction electroluminescence Timothy C Berkelbach · Journal of the American Chemical Society · Scholar only 24 2024 Reaction rate theory for electric field catalysis in solution Timothy C Berkelbach · Journal of the American Chemical Society · Scholar only 9 2024 Toward linear scaling auxiliary-field quantum monte carlo with local natural orbitals Timothy C Berkelbach · Journal of Chemical Theory and Computation · Scholar only 12 2023 Accurate Quantum Chemical Reaction Energies for Lithium-Mediated Electrolyte Decomposition and Evaluation of Density Functional Approximations Timothy C Berkelbach · The Journal of Physical Chemistry A · Scholar only 19 2023 Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals? Timothy C Berkelbach · The Journal of Physical Chemistry Letters · Scholar only 18 2023 Conductivity of an electron coupled to anharmonic phonons: Quantum-classical simulations and comparison of approximations Timothy C Berkelbach · Physical Review B · Scholar only 16 2023 Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: Liquid water at AFQMC, CCSD, and CCSD (T) accuracy Timothy C Berkelbach · Journal of Chemical Theory and Computation · Scholar only 112 2023 Electric fields drive bond homolysis Timothy C Berkelbach · Chemical Science · Scholar only 44 2023 Excitons and their fine structure in lead halide perovskite nanocrystals from atomistic GW/BSE calculations Timothy C Berkelbach · The Journal of Physical Chemistry C · Scholar only 18 2023 Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations Timothy C Berkelbach · Physical Review Letters · Scholar only 33 2023 Mobile trions in electrically tunable 2D hybrid perovskites Timothy C Berkelbach · Advanced Materials · Scholar only 21 2023 Room-temperature wavelike exciton transport in a van der Waals superatomic semiconductor Timothy C Berkelbach · Science · Scholar only 49 2023 Understanding and eliminating spurious modes in variational Monte Carlo using collective variables Timothy C Berkelbach · Physical Review Research · Scholar only 9 2023 Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 12 2022 Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2 Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 17 2022 Anharmonic lattice dynamics from vibrational dynamical mean-field theory Timothy C Berkelbach · Physical Review B · Scholar only 9 2022 Approximating matrix eigenvalues by subspace iteration with repeated random sparsification Timothy C Berkelbach · SIAM Journal on Scientific Computing · Scholar only 8 2022 Correlation-consistent Gaussian basis sets for solids made simple Timothy C Berkelbach · Journal of Chemical Theory and Computation · Scholar only 69 2022 Dark-exciton driven energy funneling into dielectric inhomogeneities in two-dimensional semiconductors Timothy C Berkelbach · Nano Letters · Scholar only 49 2022 Full-frequency dynamical Bethe–Salpeter equation without frequency and a study of double excitations Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 37 2022 Ground-state properties of metallic solids from ab initio coupled-cluster theory Timothy C Berkelbach · The Journal of Physical Chemistry Letters · Scholar only 42 2022 Integral-Direct Hartree–Fock and Møller–Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal Timothy C Berkelbach · Journal of Chemical Theory and Computation · Scholar only 27 2022 Interfacial electric fields catalyze Ullmann coupling reactions on gold surfaces Timothy C Berkelbach · Chemical Science · Scholar only 34 2022 Linear free energy relationships in electrostatic catalysis Timothy C Berkelbach · ACS Catalysis · Scholar only 21 2022 Simplified GW/BSE approach for charged and neutral excitation energies of large molecules and nanomaterials Timothy C Berkelbach · Journal of Chemical Theory and Computation · Scholar only 32 2021 Absorption spectra of solids from periodic equation-of-motion coupled-cluster theory Timothy C Berkelbach · Journal of Chemical Theory and Computation · Scholar only 30 2021 Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 22 2021 Fast periodic Gaussian density fitting by range separation Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 53 2021 Full-frequency GW without frequency Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 81 2021 Improving MP2 bandgaps with low-scaling approximations to EOM-CCSD Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 22 2021 Polytypism, anisotropic transport, and weyl nodes in the van der Waals Metal TaFeTe4 Timothy C Berkelbach · Journal of the American Chemical Society · Scholar only 9 2021 Regional embedding enables high-level quantum chemistry for surface science Timothy C Berkelbach · The Journal of Physical Chemistry Letters · Scholar only 82 2021 Simulations of trions and biexcitons in layered hybrid organic-inorganic lead halide perovskites Timothy C Berkelbach · Physical Review Letters · Scholar only 27 2021 Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 19 2021 Tunable Cr4+ Molecular Color Centers Timothy C Berkelbach · Journal of the American Chemical Society · Scholar only 106 2021 Vibrational heat-bath configuration interaction Timothy C Berkelbach · The Journal of Chemical Physics · Scholar only 35 2020 Ab Initio Linear and Pump–Probe Spectroscopy of Excitons in Molecular Crystals Timothy C Berkelbach · The Journal of Physical Chemistry Letters · Scholar only 9 2020 Active space approaches combining coupled-cluster and perturbation theory for ground states and excited states Timothy C Berkelbach · Molecular physics · Scholar only 18 2020 A unification of the Holstein polaron and dynamic disorder pictures of charge transport in organic crystals Timothy C Berkelbach · Physical Review X · Scholar only 91
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2026 · article · journal

The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project

The Journal of Chemical Physics · Timothy C BerkelbachTianyu Zhu

on Scholar
13Scholar citations
noneOpenAlex citations

From the CV · Timothy C Berkelbach

Not in the CV.

From the CV · Tianyu Zhu

Not in the CV.

Where each field came from

FieldCVOpenAlexScholar
title The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project (used)
year 2026 (used)
venue The Journal of Chemical Physics (used)
kind other (used)
first author Sun (used)

The value in bold is the one the record uses.

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